Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCC(NC(=O)NCCCl)c1ccccc1
InChiKey
VAHOJENMEJCROM-UHFFFAOYSA-N
Route Content Hash
82f3c16cd97840180ae622325fe95038e6fcfec3f26c03de5e3d0534ce206f5e
Route Signature
074f0208bfca3c2c1e8c38f262ac7172ffb112f98ab141a10840ae4d5d26d0ce
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d6801yda8ddjupxuuch",
"signature": "c0ee7e260a9eebe8af757a4311969608b49b704a617fe6bb01f08effca4b19e3",
"contentHash": "7a6c015e14746bff22715cf8f9ec44a2863c7ab5c2b8d726ef8efee94a6d858b",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0d6501y2a8ddu71w1fry",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01616",
"moleculeId": "i4bl619gtmy4dyjadfxmygbe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i4bl619gtmy4dyjadfxmygbe",
"inchikey": "VAHOJENMEJCROM-UHFFFAOYSA-N",
"smiles": "C#CCC(NC(=O)NCCCl)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d6801yea8dds305szkv",
"routeId": "cmisc0d6801yda8ddjupxuuch",
"moleculeId": "i4bl619gtmy4dyjadfxmygbe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0065;788160\",\"rsmi\":\"[C:6](=[O:7])=[N:8][CH2:9][CH2:10][Cl:11].[CH:1]#[C:2][CH2:3][CH:4]([NH2:5])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCN(CC)CC.ClCCl>[CH:1]#[C:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][Cl:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "i4bl619gtmy4dyjadfxmygbe",
"inchikey": "VAHOJENMEJCROM-UHFFFAOYSA-N",
"smiles": "C#CCC(NC(=O)NCCCl)c1ccccc1"
},
"children": [
{
"id": "cmisc0d6801yfa8ddn6b3ajag",
"routeId": "cmisc0d6801yda8ddjupxuuch",
"moleculeId": "a3f2zwhpyaxknyc1sh29diln",
"parentId": "cmisc0d6801yea8dds305szkv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a3f2zwhpyaxknyc1sh29diln",
"inchikey": "ZWEQNVMYOUDKQT-UHFFFAOYSA-N",
"smiles": "C#CCC(N)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0d6801yga8ddxkgyn45m",
"routeId": "cmisc0d6801yda8ddjupxuuch",
"moleculeId": "xds4yowjbcsgyirzw04e580l",
"parentId": "cmisc0d6801yea8dds305szkv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xds4yowjbcsgyirzw04e580l",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"children": []
}
]
}
}